Navigation

HEAS Data Platform · Materials Science Database

Tc2H7C

Alexandria ALEX

Alex-ID: agm006201432 · Space group: P1 (#1)

Basic Information

Formula
Tc2H7C
Alex-ID
agm006201432
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
96.21
ų
Cell a
6.6213
Å
Cell b
6.1280
Å
Cell c
6.3018
Å
α angle
141.89
°
β angle
44.79
°
γ angle
140.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3972
eV/atom
Formation energy
0.1598
eV/atom
Corrected total energy
-51.0356
eV
Raw total energy
-51.0356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1578_spg1

Decomposition

Tc4H3 H4C H2

Computed at

2023-11-04 19:14:30

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201432).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006201432
data_agm006201432
_cell_length_a     6.62126
_cell_length_b     6.12802
_cell_length_c     6.30179
_cell_angle_alpha  141.89436
_cell_angle_beta   44.78852
_cell_angle_gamma  140.91762
_cell_volume       96.21038
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  H1 H 0.15170 0.52177 0.93180 1.00000
  H2 H 0.78883 0.10024 0.96196 1.00000
  H3 H 0.50033 0.64089 0.58514 1.00000
  H4 H 0.08884 0.17815 0.32753 1.00000
  H5 H 0.39946 0.82079 0.44478 1.00000
  H6 H 0.89592 0.59833 0.35297 1.00000
  H7 H 0.80112 0.62528 0.86432 1.00000
  C1 C 0.87336 0.41475 0.08871 1.00000
  Tc1 Tc 0.20297 0.73291 0.78032 1.00000
  Tc2 Tc 0.52985 0.42429 0.13064 1.00000
Get direct link